First-principles calculations to investigate half-metallic band gap and elastic stability of Co(Mo,Tc)MnSb compounds

Özdemir, Evren G.; Merdan, Ziya

doi:10.1016/j.physe.2021.114790

Cited by 14 publications

(2 citation statements)

References 67 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…They are quite distinctive from other materials with their 100% spin polarization properties around Fermi energy levels, since one of the spin-up or spin-down electron states cuts the Fermi energy level, the other does not [15][16][17][18][19][20]. Half-metallic properties of some half-full, quaternary Heusler alloys [21][22][23][24][25][26], diluted magnetic semiconductors [27][28][29][30], perovskite/double perovskite compounds [31,32] have been extensively studied in recent years. Different from simple or double perovskite groups, variant perovskite compounds have been studied intensively in recent years.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Özdemir

2023

Gazi University Journal of Science

View full text Add to dashboard Cite

The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications.

show abstract

Section: Introductionmentioning

confidence: 99%

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Özdemir

2023

Gazi University Journal of Science

View full text Add to dashboard Cite

show abstract

“…These alloys can be found in Hg 2 CuTi or Cu 2 MnAl structures and space numbers of 216 or 225 [3][4][5][6][7]. Heusler alloys can be synthesized with XYZ, X 2 YZ, and XX'YZ chemical formulations as half-Heusler [8][9][10][11], full Heusler [12][13][14][15], and quaternary Heusler [13][14][15][16][17][18][19][20] alloys, respectively. With the discovery of half-metallic characteristics of NiMnSb half-Heusler alloy by de Groot, interests in halfmetal alloys have increased considerably [21].…”

Section: Introductionmentioning

confidence: 99%

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

Özdemir

Doğruer

2021

Phys. Scr.

View full text Add to dashboard Cite

The first-principle calculations of PtWZ (Z= In, Tl, Sn, and Pb) half-Heusler alloys were calculated by WIEN2k for GGA and GGA+mBJ methods. First, the ferromagnetic (FM) phases were obtained more energetically stable than non-magnetic (NM) and antiferromagnetic (AFM) phases in each alloy. The Curie temperatures of PtWIn, PtWTl, PtWSn, and PtWPb alloys were obtained as 286.98 K, 467.14 K, 721.98 K, and 1114.31 K, respectively, by utilizing the energy differences of the AFM and FM phases. In each method and alloy used, spin-up electrons showed metallic character. In the GGA method, PtW(In, Tl) alloys have direct band gaps of 0.72044 eV and 0.91488 eV in spin-down electrons, while PtW(Sn, Pb) alloys have indirect band gaps of 1.2558 eV and 1.11892 eV, respectively. In the GGA+mBJ method, the bandgap directions in all compounds remained the same. Here, band gaps in PtW(In, Tl, Sn, and Pb) alloys were obtained as 0.99918 eV, 1.15385 eV, 1.42676 eV, and 1.17497 eV, respectively. While the total magnetic moment values of PtW(In, Tl) half-Heusler alloys were obtained as 1.00 μB/f.u., the total magnetic moments of PtW(Sn, Pb) alloys were obtained as 2.00 μB/f.u. These results are in full agreement with the Slater-Pauling rule. According to elastic calculations, PtWIn, PtWTl, PtWSn, and PtWPb half-Heusler alloys are elastically stable and ductile.

show abstract

Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites

Ahmed Ahmed,

Özdemir,

Aliabad

2024

J Mol Model

View full text Add to dashboard Cite

First-principles calculations to investigate half-metallic band gap and elastic stability of Co(Mo,Tc)MnSb compounds

Cited by 14 publications

References 67 publications

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

The electronic, half-metallic, elastic, and magnetic properties of new PtWZ (Z = In, Tl, Sn, and Pb) half-Heusler alloys via GGA and GGA+mBJ methods

Structural, wide band gap half-metallic, and pressure-dependent thermodynamic predictions of Li2TMMgO6 (TM = V, Nb, and Ta) double perovskites

Contact Info

Product

Resources

About